相关论文: Reweighted Manifold Learning of Collective Variabl…

This article presents a novel method to sampling on manifolds based on the Dirichlet distribution. The proposed strategy allows to completely respect the underlying manifold around which data is observed, and to do massive samplings with…

Enhanced sampling methods are pivotal for exploring rare events in molecular dynamics (MD), yet face challenges in high-dimensional collective variable (CV) spaces where exhaustive sampling becomes computationally prohibitive. While…

The compressive learning framework reduces the computational cost of training on large-scale datasets. In a sketching phase, the data is first compressed to a lightweight sketch vector, obtained by mapping the data samples through a…

Algorithms proposed for solving high-dimensional optimization problems with no derivative information frequently encounter the "curse of dimensionality," becoming ineffective as the dimension of the parameter space grows. One feature of a…

Monte Carlo simulations are widely used to simulate complex molecular systems, but standard approaches suffer from metastability. Lately, the use of non-local proposal updates in a collective-variable (CV) space has been proposed in several…

Existing learning-based point cloud upsampling methods often overlook the intrinsic data distribution charac?teristics of point clouds, leading to suboptimal results when handling sparse and non-uniform point clouds. We propose a novel…

Multiple time scale stochastic dynamical systems are ubiquitous in science and engineering, and the reduction of such systems and their models to only their slow components is often essential for scientific computation and further analysis.…

Motion planning with constraints is an important part of many real-world robotic systems. In this work, we study manifold learning methods to learn such constraints from data. We explore two methods for learning implicit constraint…

Adaptive sampling algorithms are modern and efficient methods that dynamically adjust the sample size throughout the optimization process. However, they may encounter difficulties in risk-averse settings, particularly due to the challenge…

A major limitation of machine learning (ML) prediction models is that they recover associational, rather than causal, predictive relationships between variables. In high-stakes automation applications of ML this is problematic, as the model…

We show that quantum entanglement can provide an exponential advantage in learning properties of a bosonic continuous-variable (CV) system. The task we consider is estimating a probabilistic mixture of displacement operators acting on $n$…

Normalizing flows are invertible neural networks with tractable change-of-volume terms, which allow optimization of their parameters to be efficiently performed via maximum likelihood. However, data of interest are typically assumed to live…

High-dimensional data is commonly encountered in numerous data analysis tasks. Feature selection techniques aim to identify the most representative features from the original high-dimensional data. Due to the absence of class label…

Modern machine learning increasingly leverages the insight that high-dimensional data often lie near low-dimensional, non-linear manifolds, an idea known as the manifold hypothesis. By explicitly modeling the geometric structure of data…

In this paper, we consider a Bayesian bi-level variable selection problem in high-dimensional regressions. In many practical situations, it is natural to assign group membership to each predictor. Examples include that genetic variants can…

This paper proposes a novel paradigm for machine learning that moves beyond traditional parameter optimization. Unlike conventional approaches that search for optimal parameters within a fixed geometric space, our core idea is to treat the…

Accurately modeling quantum dissipative dynamics remains challenging due to environmental complexity and non-Markovian memory effects. Although machine learning provides a promising alternative to conventional simulation techniques, most…

Coarse-graining (CG) enables molecular dynamics (MD) simulations of larger systems and longer timescales that are otherwise infeasible with atomistic models. Machine learning potentials (MLPs), with their capacity to capture many-body…

The problem of identifying geometric structure in data is a cornerstone of (unsupervised) learning. As a result, Geometric Representation Learning has been widely applied across scientific and engineering domains. In this work, we…

Traditional manifold learning algorithms assumed that the embedded manifold is globally or locally isometric to Euclidean space. Under this assumption, they divided manifold into a set of overlapping local patches which are locally…